GENERAL INFO

Title: 000032273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -542.790446381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8281 2.2311 -1.7550 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2018 -72.7912 -77.8889 1.0448 -0.0772 2.2155

JOB |

Energies

Energy Value Units
SCF Done: -542.790474077 Eh
Zero-point correction 0.281635 Eh
Thermal correction to Energy 0.296271 Eh
Thermal correction to Enthalpy 0.297215 Eh
Thermal correction to Gibbs Free Energy 0.242616 Eh
Sum of electronic and zero-point Energies -542.508839 Eh
Sum of electronic and thermal Energies -542.494203 Eh
Sum of electronic and thermal Enthalpies -542.493259 Eh
Sum of electronic and thermal Free Energies -542.547858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7991 -2.1862 -1.8394 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1963 -72.7659 -78.0561 1.1109 0.0989 -2.0900

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